(2S)-N-(3,4-dimethoxyphenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 197298
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(c(cc4)OC)OC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O5/c1-15(2)23(24(31)26-18-8-9-20(33-3)21(11-18)34-4)27-25(32)28-12-16-10-17(14-28)19-6-5-7-22(30)29(19)13-16/h5-9,11,15-17,23H,10,12-14H2,1-4H3,(H,26,31)(H,27,32)/t16-,17+,23+/m1/s1
• InChIKey: HXXRRFGSKUGTEO-DGGJZMOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3,4-dimethoxyphenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamide
• IUPAC Traditional name: (2S)-N-(3,4-dimethoxyphenyl)-3-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamide

Database IDs

• PubChem SID: 164253208
• PubChem CID: 1750830

CALCULATED PROPERTIES

• Acid pKa: 13.382392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2734207
• LogD (pH = 7.4): 1.2734209
• Log P: 1.2734213
• Molar Refractivity: 130.8454 cm^3
• Polarizability: 48.792744 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Rare Derivatives of Natural Compounds